| Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis MV Fedorov, JM Goodman, D Nerukh, S Schumm Physical chemistry chemical physics 13 (6), 2294-2299, 2011 | 71 | 2011 |
| Multidimensional quantum dynamics with trajectories: a novel numerical implementation of Bohmian mechanics D Nerukh, JH Frederick Chemical Physics Letters 332 (1-2), 145-153, 2000 | 65 | 2000 |
| Multiscale modelling: approaches and challenges S Karabasov, D Nerukh, A Hoekstra, B Chopard, PV Coveney Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 61 | 2014 |
| Disordered protein-graphene oxide co-assembly and supramolecular biofabrication of functional fluidic devices Y Wu, BO Okesola, J Xu, I Korotkin, A Berardo, I Corridori, ... Nature communications 11 (1), 1182, 2020 | 60 | 2020 |
| Individually adaptable automatic QT detector YC Chesnokov, D Nerukh, RC Glen 2006 Computers in Cardiology, 337-340, 2006 | 57 | 2006 |
| All-atom molecular dynamics simulations of entire virus capsid reveal the role of ion distribution in capsid’s stability E Tarasova, V Farafonov, R Khayat, N Okimoto, TS Komatsu, M Taiji, ... The journal of physical chemistry letters 8 (4), 779-784, 2017 | 50 | 2017 |
| Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids A Markesteijn, S Karabasov, A Scukins, D Nerukh, V Glotov, V Goloviznin Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014 | 37 | 2014 |
| All-atom molecular dynamics simulations of whole viruses E Tarasova, D Nerukh The journal of physical chemistry letters 9 (19), 5805-5809, 2018 | 30 | 2018 |
| Complete virus capsid at all-atom resolution: Simulations using molecular dynamics and hybrid molecular dynamics/hydrodynamics methods reveal semipermeable membrane function E Tarasova, I Korotkin, V Farafonov, S Karabasov, D Nerukh Journal of Molecular Liquids 245, 109-114, 2017 | 29 | 2017 |
| A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time I Korotkin, S Karabasov, D Nerukh, A Markesteijn, A Scukins, V Farafonov, ... The Journal of Chemical Physics 143 (1), 2015 | 27 | 2015 |
| Simple one-electron invariants of molecular chirality AV Luzanov, D Nerukh Journal of mathematical chemistry 41 (4), 417-435, 2007 | 26 | 2007 |
| Complexity of classical dynamics of molecular systems. I. Methodology D Nerukh, G Karvounis, RC Glen The Journal of chemical physics 117 (21), 9611-9617, 2002 | 26 | 2002 |
| MS2 bacteriophage capsid studied using all-atom molecular dynamics VS Farafonov, D Nerukh Interface Focus 9 (3), 20180081, 2019 | 25 | 2019 |
| Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model A Scukins, D Nerukh, E Pavlov, S Karabasov, A Markesteijn The European Physical Journal Special Topics 224 (12), 2217-2238, 2015 | 22 | 2015 |
| Ligand diffusion on protein surface observed in molecular dynamics simulation D Nerukh, N Okimoto, A Suenaga, M Taiji The journal of physical chemistry letters 3 (23), 3476-3479, 2012 | 22 | 2012 |
| Complex temporal patterns in molecular dynamics: A direct measure of the phase-space exploration by the trajectory at macroscopic time scales D Nerukh, V Ryabov, RC Glen Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 77 (3 …, 2008 | 22 | 2008 |
| Water network dynamics at the critical moment of a peptide’s β-turn formation: A molecular dynamics study G Karvounis, D Nerukh, RC Glen The Journal of chemical physics 121 (10), 4925-4935, 2004 | 22 | 2004 |
| Identifying and correcting non-Markov states in peptide conformational dynamics D Nerukh, CH Jensen, RC Glen The Journal of chemical physics 132 (8), 2010 | 21 | 2010 |
| Functionalisation of graphene as a tool for developing nanomaterials with predefined properties AOE Abdelhalim, KN Semenov, DA Nerukh, IV Murin, DN Maistrenko, ... Journal of Molecular Liquids 348, 118368, 2022 | 20 | 2022 |
| Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution I Korotkin, D Nerukh, E Tarasova, V Farafonov, S Karabasov Journal of Computational Science 17, 446-456, 2016 | 19 | 2016 |